Er(NiB)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079335 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Er(NiB)2

MP-ID

mp-1079335

Elements

Sites

Density

8.6481

g/cm³

Volume

117.61

Å³

Cell a

4.9023

Cell b

4.9023

Cell c

6.0405

α Angle

102.44

β Angle

103.71

γ Angle

116.26

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.74	4.0883	8.6	(0,1,0)
21.85	4.0673	23.2	(1,0,0)
26.75	3.3326	39.7	(1,-1,-1)
27.12	3.2876	13.5	(1,-1,1)
31.81	2.8131	8.0	(0,1,1)
32.05	2.7927	25.6	(1,0,1)
32.82	2.7287	65.0	(0,0,2)
34.66	2.5883	2.2	(1,1,-1)
37.59	2.3931	43.4	(1,-2,0)
37.79	2.3804	66.2	(2,-1,0)
38.50	2.3386	100.0	(1,1,0)
41.06	2.1981	20.4	(2,0,-1)
43.48	2.0815	2.4	(2,-2,0)
44.37	2.0416	36.2	(1,-2,-1)
44.91	2.0183	29.9	(2,-1,1)
46.59	1.9494	12.9	(1,0,2)
48.48	1.8779	2.2	(1,1,1)
53.32	1.7180	18.6	(0,2,1)
53.74	1.7056	1.7	(2,0,1)
54.79	1.6756	14.3	(1,-1,-3)
54.97	1.6704	2.8	(1,2,-1)
55.02	1.6690	2.6	(2,1,-1)
55.94	1.6438	3.0	(2,-2,2)
56.12	1.6388	8.9	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.57081

eV/atom

Energy/atom

-6.46817

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1254

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

1.2322

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5458

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.839%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2997

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadndvn aaadrfky aaaekurg aaaeubjf aaafxcyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079335

Reference Citation

The crystal structure and related material properties of Er(NiB)2 were obtained from the Materials Project database (MP-ID: mp-1079335, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Er(NiB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90228609
_cell_length_b   4.90228609
_cell_length_c   6.04047376
_cell_angle_alpha   102.44002072
_cell_angle_beta   103.71201099
_cell_angle_gamma   116.26292759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er(NiB)2
_chemical_formula_sum   'Er2 Ni4 B4'
_cell_volume   117.61390588
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Er  Er0  1  0.86912605  0.11912605  0.75000000  1.0
  Er  Er1  1  0.13087395  0.88087395  0.25000000  1.0
  Ni  Ni2  1  0.16953537  0.72124091  0.70026353  1.0
  Ni  Ni3  1  0.52097638  0.46927284  0.79973647  1.0
  Ni  Ni4  1  0.83046463  0.27875909  0.29973647  1.0
  Ni  Ni5  1  0.47902362  0.53072716  0.20026353  1.0
  B  B6  1  0.68135919  0.49699996  0.52466808  1.0
  B  B7  1  0.47233088  0.15669112  0.97533192  1.0
  B  B8  1  0.31864081  0.50300004  0.47533192  1.0
  B  B9  1  0.52766912  0.84330888  0.02466808  1.0

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